3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene

C76H53N5 — CID 88951214

About 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene

3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene (PubChem CID 88951214) has the molecular formula C76H53N5 and a molecular weight of 1036.30 g/mol. Its IUPAC name is 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene.

Molecular Properties

• Compound Name: 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene
• PubChem CID: 88951214
• Molecular Formula: C76H53N5
• Molecular Weight: 1036.30 g/mol
• Exact Mass: 1035.43
• IUPAC Name: 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene
• SMILES: CC1(C)c2ccccc2-n2cc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3c21
• InChI: InChI=1S/C76H53N5/c1-76(2)68-35-21-22-36-70(68)80-49-67-66-48-56(75-78-73(54-31-17-7-18-32-54)77-74(79-75)55-33-19-8-20-34-55)37-38-69(66)81(71(67)72(76)80)65-46-63(61-41-57(50-23-9-3-10-24-50)39-58(42-61)51-25-11-4-12-26-51)45-64(47-65)62-43-59(52-27-13-5-14-28-52)40-60(44-62)53-29-15-6-16-30-53/h3-49H,1-2H3
• InChIKey: FWGLZYSBJKIFHC-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.30
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene?

The IUPAC name of 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene (CID 88951214) is 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene.

What is the SMILES notation for 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene?

The canonical SMILES for 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene is CC1(C)c2ccccc2-n2cc3c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4n(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3c21.

What is the InChIKey of 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene?

The InChIKey is FWGLZYSBJKIFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H53N5/c1-76(2)68-35-21-22-36-70(68)80-49-67-66-48-56(75-78-73(54-31-17-7-18-32-54)77-74(79-75)55-33-19-8-20-34-55)37-38-69(66)81(71(67)72(76)80)65-46-63(61-41-57(50-23-9-3-10-24-50)39-58(42-61)51-25-11-4-12-26-51)45-64(47-65)62-43-59(52-27-13-5-14-28-52)40-60(44-62)53-29-15-6-16-30-53/h3-49H,1-2H3.

What are the key properties of 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene?

3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene has a molecular weight of 1036.30 g/mol, XLogP of 19.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(3,5-diphenylphenyl)phenyl]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4(9),5,7,10,13,15,17-octaene is sourced from PubChem (CID 88951214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).